1-[3-(cyclohexylsulfanyl)propyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

• ChemBase ID: 666951
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: N1c2c(OCC1=O)cc(NC(=O)NCCCSC1CCCCC1)cc2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCC(=O)N2)NCCCSC1CCCCC1
• InChI: InChI=1S/C18H25N3O3S/c22-17-12-24-16-11-13(7-8-15(16)21-17)20-18(23)19-9-4-10-25-14-5-2-1-3-6-14/h7-8,11,14H,1-6,9-10,12H2,(H,21,22)(H2,19,20,23)
• InChIKey: WUNFSHUSLVTDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea
• IUPAC Traditional name: 1-[3-(cyclohexylsulfanyl)propyl]-3-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)urea
• Synonyms: N-[3-(cyclohexylthio)propyl]-N'-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.66258
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4824054
• LogD (pH = 7.4): 2.4823833
• Log P: 2.4824057
• Molar Refractivity: 102.2114 cm^3
• Polarizability: 38.25573 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.46
• LOG S: -3.95
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6